1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone

C14H20N2O3S — CID 110771273

IUPAC1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
SMILESCN1CCN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C14H20N2O3S/c1-15-7-9-16(10-8-15)14(17)11-12-3-5-13(6-4-12)20(2,18)19/h3-6H,7-11H2,1-2H3
InChIKeyXNDBIDKMRFHVSZ-UHFFFAOYSA-N
MW296.39 g/mol
LogP0.41
Rot. Bonds3

About 1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone

1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone (PubChem CID 110771273) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
PubChem CID110771273
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
SMILESCN1CCN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C14H20N2O3S/c1-15-7-9-16(10-8-15)14(17)11-12-3-5-13(6-4-12)20(2,18)19/h3-6H,7-11H2,1-2H3
InChIKeyXNDBIDKMRFHVSZ-UHFFFAOYSA-N
XLogP0.41
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 884392
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanylphenyl)ethanone
CID 110771209
1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 138380259
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 72896741
1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone
CID 17167239
1-(4-methylpiperazin-1-yl)-2-(1H-pyrrol-3-yl)ethanone
CID 110769100
3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile
CID 131916094
1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 137344868
N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]prop-2-enamide
CID 166406056
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 41139683

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone (CID 110771273) is 1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone is CN1CCN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone?
The InChIKey is XNDBIDKMRFHVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-15-7-9-16(10-8-15)14(17)11-12-3-5-13(6-4-12)20(2,18)19/h3-6H,7-11H2,1-2H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone?
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone has a molecular weight of 296.39 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 110771273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).